USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 ASN : amide:sc= -3.99 K(o=-5.1,f=-11!) USER MOD Set 1.2: A 45 HIS : no HD1:sc= -1.09 K(o=-5.1,f=-10!) USER MOD Single : A 40 HIS : no HD1:sc= -5.04! C(o=-5!,f=-4.1!) USER MOD Single : A 44 GLN : amide:sc= -0.597 K(o=-0.6,f=-3!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc=0.000953 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 2.396 4.937 13.834 1.00 0.00 C HETATM 2 O ACE A 33 2.744 5.622 14.776 1.00 0.00 O HETATM 3 CH3 ACE A 33 1.180 4.015 13.930 1.00 0.00 C HETATM 0 H1 ACE A 33 0.443 4.305 13.181 1.00 0.00 H new HETATM 0 H2 ACE A 33 1.490 2.985 13.754 1.00 0.00 H new HETATM 0 H3 ACE A 33 0.739 4.097 14.923 1.00 0.00 H new ATOM 7 N PHE A 34 3.046 4.962 12.702 1.00 0.00 N ATOM 8 CA PHE A 34 4.240 5.841 12.548 1.00 0.00 C ATOM 9 C PHE A 34 4.057 6.776 11.350 1.00 0.00 C ATOM 10 O PHE A 34 4.546 6.505 10.271 1.00 0.00 O ATOM 11 CB PHE A 34 5.411 4.886 12.309 1.00 0.00 C ATOM 12 CG PHE A 34 6.334 4.915 13.504 1.00 0.00 C ATOM 13 CD1 PHE A 34 6.064 4.108 14.616 1.00 0.00 C ATOM 14 CD2 PHE A 34 7.460 5.746 13.500 1.00 0.00 C ATOM 15 CE1 PHE A 34 6.920 4.133 15.724 1.00 0.00 C ATOM 16 CE2 PHE A 34 8.316 5.771 14.607 1.00 0.00 C ATOM 17 CZ PHE A 34 8.046 4.965 15.720 1.00 0.00 C ATOM 0 H PHE A 34 2.802 4.412 11.878 1.00 0.00 H new ATOM 0 HA PHE A 34 4.402 6.472 13.422 1.00 0.00 H new ATOM 0 HB2 PHE A 34 5.041 3.874 12.146 1.00 0.00 H new ATOM 0 HB3 PHE A 34 5.954 5.176 11.409 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.195 3.466 14.619 1.00 0.00 H new ATOM 0 HD2 PHE A 34 7.669 6.368 12.642 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.712 3.510 16.582 1.00 0.00 H new ATOM 0 HE2 PHE A 34 9.185 6.412 14.603 1.00 0.00 H new ATOM 0 HZ PHE A 34 8.706 4.985 16.575 1.00 0.00 H new ATOM 27 N PRO A 35 3.357 7.851 11.585 1.00 0.00 N ATOM 28 CA PRO A 35 3.132 8.818 10.478 1.00 0.00 C ATOM 29 C PRO A 35 4.445 9.511 10.109 1.00 0.00 C ATOM 30 O PRO A 35 4.517 10.259 9.153 1.00 0.00 O ATOM 31 CB PRO A 35 2.138 9.820 11.056 1.00 0.00 C ATOM 32 CG PRO A 35 2.339 9.745 12.531 1.00 0.00 C ATOM 33 CD PRO A 35 2.763 8.334 12.841 1.00 0.00 C ATOM 0 HA PRO A 35 2.763 8.344 9.568 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.327 10.826 10.681 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.114 9.565 10.782 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.099 10.457 12.854 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.420 9.997 13.060 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.483 8.305 13.659 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.914 7.720 13.142 1.00 0.00 H new ATOM 41 N ARG A 36 5.483 9.273 10.863 1.00 0.00 N ATOM 42 CA ARG A 36 6.790 9.920 10.558 1.00 0.00 C ATOM 43 C ARG A 36 7.286 9.498 9.173 1.00 0.00 C ATOM 44 O ARG A 36 7.967 10.243 8.496 1.00 0.00 O ATOM 45 CB ARG A 36 7.747 9.417 11.641 1.00 0.00 C ATOM 46 CG ARG A 36 7.311 9.956 13.004 1.00 0.00 C ATOM 47 CD ARG A 36 8.333 9.544 14.066 1.00 0.00 C ATOM 48 NE ARG A 36 7.731 9.968 15.362 1.00 0.00 N ATOM 49 CZ ARG A 36 7.552 9.096 16.316 1.00 0.00 C ATOM 50 NH1 ARG A 36 6.436 8.422 16.385 1.00 0.00 N ATOM 51 NH2 ARG A 36 8.490 8.895 17.202 1.00 0.00 N ATOM 0 H ARG A 36 5.482 8.658 11.677 1.00 0.00 H new ATOM 0 HA ARG A 36 6.714 11.007 10.550 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.755 8.327 11.656 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.764 9.740 11.420 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.226 11.042 12.967 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.326 9.568 13.262 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.512 8.469 14.046 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.294 10.030 13.899 1.00 0.00 H new ATOM 0 HE ARG A 36 7.459 10.941 15.503 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.703 8.577 15.693 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.297 7.741 17.131 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.363 9.420 17.148 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.350 8.213 17.948 1.00 0.00 H new ATOM 65 N ILE A 37 6.960 8.308 8.745 1.00 0.00 N ATOM 66 CA ILE A 37 7.428 7.850 7.405 1.00 0.00 C ATOM 67 C ILE A 37 6.245 7.427 6.530 1.00 0.00 C ATOM 68 O ILE A 37 5.436 6.603 6.911 1.00 0.00 O ATOM 69 CB ILE A 37 8.353 6.665 7.688 1.00 0.00 C ATOM 70 CG1 ILE A 37 8.601 5.887 6.394 1.00 0.00 C ATOM 71 CG2 ILE A 37 7.710 5.745 8.725 1.00 0.00 C ATOM 72 CD1 ILE A 37 9.026 6.859 5.292 1.00 0.00 C ATOM 0 H ILE A 37 6.393 7.636 9.262 1.00 0.00 H new ATOM 0 HA ILE A 37 7.941 8.642 6.860 1.00 0.00 H new ATOM 0 HB ILE A 37 9.303 7.034 8.075 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.375 5.136 6.551 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.697 5.356 6.097 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.372 4.902 8.924 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.541 6.299 9.648 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.758 5.376 8.344 1.00 0.00 H new ATOM 0 HD11 ILE A 37 9.203 6.307 4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.237 7.593 5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.941 7.370 5.591 1.00 0.00 H new ATOM 84 N TRP A 38 6.139 7.996 5.359 1.00 0.00 N ATOM 85 CA TRP A 38 5.012 7.646 4.448 1.00 0.00 C ATOM 86 C TRP A 38 5.053 6.159 4.080 1.00 0.00 C ATOM 87 O TRP A 38 4.045 5.481 4.101 1.00 0.00 O ATOM 88 CB TRP A 38 5.220 8.514 3.203 1.00 0.00 C ATOM 89 CG TRP A 38 6.592 8.286 2.654 1.00 0.00 C ATOM 90 CD1 TRP A 38 7.688 9.015 2.970 1.00 0.00 C ATOM 91 CD2 TRP A 38 7.034 7.278 1.697 1.00 0.00 C ATOM 92 NE1 TRP A 38 8.774 8.514 2.275 1.00 0.00 N ATOM 93 CE2 TRP A 38 8.421 7.445 1.475 1.00 0.00 C ATOM 94 CE3 TRP A 38 6.372 6.246 1.008 1.00 0.00 C ATOM 95 CZ2 TRP A 38 9.126 6.615 0.603 1.00 0.00 C ATOM 96 CZ3 TRP A 38 7.080 5.411 0.129 1.00 0.00 C ATOM 97 CH2 TRP A 38 8.452 5.595 -0.073 1.00 0.00 C ATOM 0 H TRP A 38 6.789 8.692 4.993 1.00 0.00 H new ATOM 0 HA TRP A 38 4.043 7.824 4.914 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.471 8.271 2.449 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.089 9.566 3.455 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.711 9.851 3.653 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.720 8.888 2.345 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.313 6.095 1.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.185 6.760 0.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.562 4.621 -0.395 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.990 4.949 -0.751 1.00 0.00 H new ATOM 108 N LEU A 39 6.205 5.642 3.745 1.00 0.00 N ATOM 109 CA LEU A 39 6.287 4.197 3.382 1.00 0.00 C ATOM 110 C LEU A 39 5.604 3.357 4.461 1.00 0.00 C ATOM 111 O LEU A 39 5.101 2.281 4.204 1.00 0.00 O ATOM 112 CB LEU A 39 7.782 3.882 3.315 1.00 0.00 C ATOM 113 CG LEU A 39 7.980 2.481 2.733 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.398 2.357 2.171 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.775 1.440 3.835 1.00 0.00 C ATOM 0 H LEU A 39 7.087 6.153 3.707 1.00 0.00 H new ATOM 0 HA LEU A 39 5.791 3.975 2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.293 4.620 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.222 3.940 4.310 1.00 0.00 H new ATOM 0 HG LEU A 39 7.258 2.313 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.539 1.359 1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.545 3.100 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 39 10.122 2.524 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.916 0.441 3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.498 1.608 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.765 1.528 4.236 1.00 0.00 H new ATOM 127 N HIS A 40 5.575 3.851 5.668 1.00 0.00 N ATOM 128 CA HIS A 40 4.918 3.099 6.770 1.00 0.00 C ATOM 129 C HIS A 40 3.401 3.109 6.564 1.00 0.00 C ATOM 130 O HIS A 40 2.726 2.124 6.784 1.00 0.00 O ATOM 131 CB HIS A 40 5.301 3.862 8.038 1.00 0.00 C ATOM 132 CG HIS A 40 4.818 3.102 9.243 1.00 0.00 C ATOM 133 ND1 HIS A 40 5.382 1.897 9.635 1.00 0.00 N ATOM 134 CD2 HIS A 40 3.827 3.366 10.155 1.00 0.00 C ATOM 135 CE1 HIS A 40 4.731 1.485 10.738 1.00 0.00 C ATOM 136 NE2 HIS A 40 3.774 2.344 11.097 1.00 0.00 N ATOM 0 H HIS A 40 5.980 4.747 5.938 1.00 0.00 H new ATOM 0 HA HIS A 40 5.226 2.055 6.818 1.00 0.00 H new ATOM 0 HB2 HIS A 40 6.382 3.991 8.085 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.861 4.859 8.023 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.186 4.235 10.143 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.955 0.571 11.268 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.140 2.267 11.892 1.00 0.00 H new ATOM 144 N ASN A 41 2.866 4.217 6.129 1.00 0.00 N ATOM 145 CA ASN A 41 1.396 4.300 5.890 1.00 0.00 C ATOM 146 C ASN A 41 1.114 4.264 4.387 1.00 0.00 C ATOM 147 O ASN A 41 0.007 4.504 3.945 1.00 0.00 O ATOM 148 CB ASN A 41 0.968 5.645 6.479 1.00 0.00 C ATOM 149 CG ASN A 41 1.913 6.744 5.987 1.00 0.00 C ATOM 150 OD1 ASN A 41 2.074 6.936 4.798 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.552 7.476 6.858 1.00 0.00 N ATOM 0 H ASN A 41 3.385 5.072 5.928 1.00 0.00 H new ATOM 0 HA ASN A 41 0.855 3.470 6.344 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -0.056 5.873 6.184 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.984 5.598 7.568 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.186 8.209 6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.417 7.315 7.856 1.00 0.00 H new ATOM 158 N LEU A 42 2.110 3.967 3.599 1.00 0.00 N ATOM 159 CA LEU A 42 1.907 3.916 2.125 1.00 0.00 C ATOM 160 C LEU A 42 0.864 2.854 1.771 1.00 0.00 C ATOM 161 O LEU A 42 0.087 3.015 0.852 1.00 0.00 O ATOM 162 CB LEU A 42 3.272 3.539 1.552 1.00 0.00 C ATOM 163 CG LEU A 42 3.203 3.558 0.023 1.00 0.00 C ATOM 164 CD1 LEU A 42 2.611 4.889 -0.445 1.00 0.00 C ATOM 165 CD2 LEU A 42 4.611 3.396 -0.553 1.00 0.00 C ATOM 0 H LEU A 42 3.057 3.757 3.913 1.00 0.00 H new ATOM 0 HA LEU A 42 1.544 4.862 1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.031 4.238 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.565 2.549 1.902 1.00 0.00 H new ATOM 0 HG LEU A 42 2.572 2.739 -0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.562 4.903 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.608 5.005 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.241 5.709 -0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.562 3.409 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.242 4.215 -0.208 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.033 2.448 -0.220 1.00 0.00 H new ATOM 177 N GLY A 43 0.844 1.771 2.496 1.00 0.00 N ATOM 178 CA GLY A 43 -0.147 0.697 2.205 1.00 0.00 C ATOM 179 C GLY A 43 -1.565 1.248 2.377 1.00 0.00 C ATOM 180 O GLY A 43 -2.481 0.861 1.679 1.00 0.00 O ATOM 0 H GLY A 43 1.471 1.583 3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.010 0.327 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.010 -0.148 2.875 1.00 0.00 H new ATOM 184 N GLN A 44 -1.754 2.149 3.301 1.00 0.00 N ATOM 185 CA GLN A 44 -3.115 2.723 3.515 1.00 0.00 C ATOM 186 C GLN A 44 -3.611 3.391 2.231 1.00 0.00 C ATOM 187 O GLN A 44 -4.773 3.314 1.888 1.00 0.00 O ATOM 188 CB GLN A 44 -2.939 3.758 4.626 1.00 0.00 C ATOM 189 CG GLN A 44 -2.555 3.049 5.926 1.00 0.00 C ATOM 190 CD GLN A 44 -2.333 4.088 7.027 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.214 5.265 6.752 1.00 0.00 O ATOM 192 NE2 GLN A 44 -2.271 3.699 8.270 1.00 0.00 N ATOM 0 H GLN A 44 -1.027 2.513 3.917 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.848 1.962 3.782 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.168 4.477 4.349 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.863 4.320 4.764 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.342 2.354 6.220 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.649 2.461 5.778 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.371 2.710 8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -2.123 4.383 9.012 1.00 0.00 H new ATOM 201 N HIS A 45 -2.736 4.047 1.522 1.00 0.00 N ATOM 202 CA HIS A 45 -3.150 4.723 0.261 1.00 0.00 C ATOM 203 C HIS A 45 -3.788 3.714 -0.698 1.00 0.00 C ATOM 204 O HIS A 45 -4.715 4.028 -1.418 1.00 0.00 O ATOM 205 CB HIS A 45 -1.856 5.283 -0.328 1.00 0.00 C ATOM 206 CG HIS A 45 -1.315 6.349 0.586 1.00 0.00 C ATOM 207 ND1 HIS A 45 -0.523 6.051 1.684 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.449 7.715 0.580 1.00 0.00 C ATOM 209 CE1 HIS A 45 -0.214 7.213 2.288 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.753 8.259 1.656 1.00 0.00 N ATOM 0 H HIS A 45 -1.749 4.145 1.762 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.891 5.504 0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.123 4.485 -0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.043 5.698 -1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.009 8.282 -0.149 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.396 7.290 3.176 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.672 9.244 1.908 1.00 0.00 H new ATOM 218 N ILE A 46 -3.300 2.504 -0.716 1.00 0.00 N ATOM 219 CA ILE A 46 -3.881 1.478 -1.629 1.00 0.00 C ATOM 220 C ILE A 46 -5.351 1.227 -1.282 1.00 0.00 C ATOM 221 O ILE A 46 -6.186 1.074 -2.152 1.00 0.00 O ATOM 222 CB ILE A 46 -3.050 0.218 -1.386 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.593 0.483 -1.772 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.603 -0.927 -2.237 1.00 0.00 C ATOM 225 CD1 ILE A 46 -0.733 -0.722 -1.382 1.00 0.00 C ATOM 0 H ILE A 46 -2.524 2.181 -0.138 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.853 1.792 -2.672 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.101 -0.053 -0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.517 0.665 -2.844 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.230 1.380 -1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.012 -1.826 -2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.640 -1.117 -1.962 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.551 -0.655 -3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.305 -0.533 -1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.799 -0.883 -0.306 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.091 -1.609 -1.905 1.00 0.00 H new ATOM 237 N TYR A 47 -5.674 1.184 -0.018 1.00 0.00 N ATOM 238 CA TYR A 47 -7.091 0.943 0.381 1.00 0.00 C ATOM 239 C TYR A 47 -8.013 1.960 -0.297 1.00 0.00 C ATOM 240 O TYR A 47 -9.039 1.614 -0.847 1.00 0.00 O ATOM 241 CB TYR A 47 -7.114 1.129 1.898 1.00 0.00 C ATOM 242 CG TYR A 47 -8.499 0.830 2.419 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.873 -0.490 2.695 1.00 0.00 C ATOM 244 CD2 TYR A 47 -9.409 1.874 2.626 1.00 0.00 C ATOM 245 CE1 TYR A 47 -10.158 -0.767 3.179 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.693 1.598 3.110 1.00 0.00 C ATOM 247 CZ TYR A 47 -11.067 0.277 3.386 1.00 0.00 C ATOM 248 OH TYR A 47 -12.333 0.005 3.864 1.00 0.00 O ATOM 0 H TYR A 47 -5.019 1.305 0.755 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.439 -0.047 0.086 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.386 0.467 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.829 2.149 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -8.171 -1.295 2.535 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.120 2.892 2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.447 -1.785 3.392 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -11.395 2.403 3.270 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.836 0.841 3.951 1.00 0.00 H new ATOM 258 N GLU A 48 -7.655 3.215 -0.262 1.00 0.00 N ATOM 259 CA GLU A 48 -8.513 4.251 -0.906 1.00 0.00 C ATOM 260 C GLU A 48 -8.628 3.980 -2.409 1.00 0.00 C ATOM 261 O GLU A 48 -9.671 4.165 -3.005 1.00 0.00 O ATOM 262 CB GLU A 48 -7.792 5.576 -0.657 1.00 0.00 C ATOM 263 CG GLU A 48 -7.792 5.885 0.842 1.00 0.00 C ATOM 264 CD GLU A 48 -7.174 7.266 1.076 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.665 7.834 0.124 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.219 7.730 2.204 1.00 0.00 O ATOM 0 H GLU A 48 -6.808 3.567 0.183 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.526 4.256 -0.503 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.768 5.520 -1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.286 6.379 -1.204 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.810 5.860 1.230 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.226 5.125 1.381 1.00 0.00 H new ATOM 273 N THR A 49 -7.564 3.545 -3.024 1.00 0.00 N ATOM 274 CA THR A 49 -7.610 3.264 -4.487 1.00 0.00 C ATOM 275 C THR A 49 -8.636 2.166 -4.781 1.00 0.00 C ATOM 276 O THR A 49 -9.343 2.212 -5.768 1.00 0.00 O ATOM 277 CB THR A 49 -6.199 2.792 -4.844 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.257 3.775 -4.437 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.096 2.578 -6.354 1.00 0.00 C ATOM 0 H THR A 49 -6.664 3.372 -2.577 1.00 0.00 H new ATOM 0 HA THR A 49 -7.905 4.138 -5.068 1.00 0.00 H new ATOM 0 HB THR A 49 -5.989 1.852 -4.333 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.352 3.474 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.090 2.242 -6.606 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.819 1.824 -6.665 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.305 3.515 -6.869 1.00 0.00 H new ATOM 287 N TYR A 50 -8.722 1.179 -3.933 1.00 0.00 N ATOM 288 CA TYR A 50 -9.702 0.079 -4.164 1.00 0.00 C ATOM 289 C TYR A 50 -10.862 0.186 -3.171 1.00 0.00 C ATOM 290 O TYR A 50 -11.666 -0.716 -3.041 1.00 0.00 O ATOM 291 CB TYR A 50 -8.915 -1.211 -3.930 1.00 0.00 C ATOM 292 CG TYR A 50 -7.794 -1.309 -4.937 1.00 0.00 C ATOM 293 CD1 TYR A 50 -8.048 -1.804 -6.222 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.500 -0.906 -4.585 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.008 -1.895 -7.155 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.460 -0.997 -5.518 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.714 -1.492 -6.803 1.00 0.00 C ATOM 298 OH TYR A 50 -4.690 -1.581 -7.723 1.00 0.00 O ATOM 0 H TYR A 50 -8.156 1.086 -3.089 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.135 0.117 -5.164 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.511 -1.224 -2.918 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.575 -2.073 -4.020 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.046 -2.116 -6.493 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.304 -0.525 -3.594 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.204 -2.276 -8.146 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.462 -0.685 -5.247 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.857 -1.260 -7.318 1.00 0.00 H new ATOM 308 N GLY A 51 -10.955 1.282 -2.469 1.00 0.00 N ATOM 309 CA GLY A 51 -12.062 1.445 -1.485 1.00 0.00 C ATOM 310 C GLY A 51 -11.979 0.337 -0.434 1.00 0.00 C ATOM 311 O GLY A 51 -10.985 0.200 0.251 1.00 0.00 O ATOM 0 H GLY A 51 -10.312 2.071 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.995 2.421 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.025 1.406 -1.995 1.00 0.00 H new HETATM 315 N NH2 A 52 -12.992 -0.470 -0.275 1.00 0.00 N TER 318 NH2 A 52